International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 10

15 May 2014

Volume 114, Issue 10

Pages i–iv, 611–687

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Review
    4. Full Papers
    1. You have free access to this content
      Cover Image, Volume 114, Issue 10 (pages i–ii)

      Version of Record online: 1 APR 2014 | DOI: 10.1002/qua.24674

      Thumbnail image of graphical abstract

      G4 thermochemistry and variants can define the relative thermodynamic stabilization in small-ring and acyclic carbenes. On page 675 (DOI: 10.1002/qua.24654), Zikri Altun, Erdi A. Bleda, Carl Trindle, and Jason Wang characterize relative stabilities of carbenes by employing enthalpies of an isodesmic reaction in which methylene is produced by the reaction of methane with the carbene. The cover depicts a series of small-ring N-heterocyclic carbenes, ranked by G4 stabilization energies.

    2. You have free access to this content
      Inside Cover, Volume 114, Issue 10 (pages iii–iv)

      Version of Record online: 1 APR 2014 | DOI: 10.1002/qua.24675

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      The cover image is related to density functional theory calculations on the ene reaction of 1-phenyl-1,3,4-triazolin-2,5-dione and 2-methyl-2-butene. On page 666 (DOI: 10.1002/qua.24652), Mohammad Izadyar and Mohammad Khavani review different aspects of solvent-transition state interactions by means of both the quantum theory of atoms in molecules and natural bond orbital analysis.

  2. Review

    1. Top of page
    2. Cover Image
    3. Review
    4. Full Papers
    1. You have free access to this content
      Quantum monte carlo methods for constrained systems (pages 611–625)

      Sarah Wolf, Emanuele Curotto and Massimo Mella

      Version of Record online: 28 FEB 2014 | DOI: 10.1002/qua.24647

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      Atomistic quantum simulations of molecular clusters are rendered particularly challenging by the large difference in the time scales between the processes dominating the intramolecular and intermolecular degrees of freedom. In stochastic simulations especially, a useful simplification is introduced when constraining the stiff, high-frequency intermolecular modes, like bond stretching or angles. This, however, creates curved spaces that require the development of algorithms specifically designed to handle this added geometric complexity within the quantum Monte Carlo framework.

  3. Full Papers

    1. Top of page
    2. Cover Image
    3. Review
    4. Full Papers
    1. Effect of hydrogen gas impurities on the hydrogen dissociation on iron surface (pages 626–635)

      Aleksandar Staykov, Junichiro Yamabe and Brian P. Somerday

      Version of Record online: 21 FEB 2014 | DOI: 10.1002/qua.24633

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      When oxygen and hydrogen coadsorb on an Fe surface, the attractive force to the surface acts on the O2 molecules deep in the gas bulk, but on H2 molecules only close to the iron surface. The force acting on O2 is significantly greater than the force acting on H2, which explains the successful completion of O2 versus H2 molecules. Dissociated oxygen on the surface has a repulsive effect on H2.

    2. Nonadiabatic relaxation dynamics of water anion cluster and its isotope effects by ring-polymer molecular dynamics simulation (pages 636–641)

      Takehiro Yoshikawa and Toshiyuki Takayanagi

      Version of Record online: 21 FEB 2014 | DOI: 10.1002/qua.24642

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      The hydrated electron is one of the simplest, yet least understood, chemical species. Theory aids experimental studies on the dynamics of hydrated electrons using a size-selected water anion cluster as the model system. The large nuclear quantum effects and isotope effects of this species are explained using a recently developed hybrid quantum ring-polymer molecular dynamics method.

    3. Theoretical study on mechanism of cinchona alkaloids catalyzed asymmetric conjugate addition of dimethyl malonate to β-nitrostyrene (pages 642–651)

      Haiyang Jiang, Yanwei Sun, Huiling Liu and Xuri Huang

      Version of Record online: 26 FEB 2014 | DOI: 10.1002/qua.24646

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      The conjugate addition of carbon-centered nucleophiles to nitroalkenes is an efficient path to products of enormous versatility, given the diverse chemistry of the nitro group and the high reactivity of nitroalkene. First-principles modeling shine a light onto the mechanisms of conjugate addition reactions catalyzed by cinchona alkaloids, a highly effective and versatile class of organocatalysts.

    4. A theoretical study on the reaction pathways of peroxynitrite formation and decay at nonheme iron centers (pages 652–665)

      Amr Ali Attia and Radu Silaghi-Dumitrescu

      Version of Record online: 24 FEB 2014 | DOI: 10.1002/qua.24650

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      Peroxynitrite is an oxidant and nitrating agent, which, when formed in vivo, can damage a wide array of molecules in cells, including DNA and proteins. Nonheme superoxide scavenging enzymes can catalyze the decomposition of peroxynitrite adducts. Density functional theory shines a light on the structural and electronic properties of peroxynitrite at models of nonheme iron centers and on possible reaction pathways for its decay reaction.

    5. Quantum chemistry aspects of the solvent effects on the ene reaction of 1-Phenyl-1,3,4-triazolin-2,5-dione and 2-methyl-2-butene (pages 666–674)

      Mohammad Izadyar and Mohammad Khavani

      Version of Record online: 24 FEB 2014 | DOI: 10.1002/qua.24652

      Thumbnail image of graphical abstract

      The solvent-transition state interaction is fundamental in determining the reaction rate of organic reactions. The quantum theory of atoms in molecules and natural bond orbital analysis can provide insight into the relationship between molecular properties at the transition state and the reaction rate, and its dependence on the polarity of the solvent.

    6. Thermochemistry of N-heterocyclic carbenes with 5-, 4-, 3-, and 2-membered rings (pages 675–687)

      Zikri Altun, Erdi A. Bleda, Carl Trindle and Jason Wang

      Version of Record online: 13 MAR 2014 | DOI: 10.1002/qua.24654

      Thumbnail image of graphical abstract

      The chemistry of carbene and ylidene species is a rich and surprising one. Once considered as a fleeting reaction intermediate, carbenes can in fact be very stable. Using various thermochemical schemes, the relative thermodynamic stabilization of smaller-ring carbenes and acyclic species can be studied, shining light on the role of aromaticity in the stability of N-heterocyclic carbenes.

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